Computational Studies of the Interactions of Oxygen with Platinum Clusters

摘要: Density functional theory is used to compute electronic and thermodynamic interactions between atomic molecular oxygen small Ptn clusters (n = 2−6). Binding energies, vibrational frequencies, charge distributions are reported. Two states identified for the adsorption of oxygen:  superoxo species (O2δ-) peroxo (O22δ-) formed by transfer from metal cluster O2 molecule. An analysis adsorbed dissociation on Pt illustrates dependence activation barrier size.